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Density functional theory

The Potential Utility of Predicted One Bond Carbon-Proton Coupling Constants in the Structure Elucidation of Small Organic Molecules by NMR Spectroscopy

Chandrasekhar Venkata, Mark J. Forster, Peter W. A. Howe, Christoph Steinbeck

Performance Analysis of Electronic Structure Codes on HPC Systems: A Case Study of SIESTA

Fabiano Corsetti

Synthesis, Spectroscopic Characterization, X-Ray Structure, and DFT Calculations of Some New 1,4-Dihydro-2,6-Dimethyl-3,5 -Pyridinedicarboxamides

Yi Li, Yuan-Yuan Liu, [ ... ], Fang-Shi Li

Structure and Optical Bandgap Relationship of π-Conjugated Systems

André Leitão Botelho, Yongwoo Shin, Jiakai Liu, Xi Lin

Protein Structure Validation and Refinement Using Amide Proton Chemical Shifts Derived from Quantum Mechanics

Anders S. Christensen, Troels E. Linnet, [ ... ], Jan H. Jensen

Molecular Dynamics Study of Zn(Aβ) and Zn(Aβ)₂

Lurong Pan, James C. Patterson

Fragmentation of Deprotonated Diacylhydrazine Derivatives in Electrospray Ionization Tandem Mass Spectrometry: Generation of Acid Anions via Intramolecular Rearrangement

Kezhi Jiang, Hu Zhang, [ ... ], Mingrong Qian

"Janus" Cyclic Peptides: A New Approach to Amyloid Fibril Inhibition?

Nevena Todorova, Levi Yeung, Andrew Hung, Irene Yarovsky

Ab Initio Calculation of the Zn Isotope Effect in Phosphates, Citrates, and Malates and Applications to Plants and Soil

Toshiyuki Fujii, Francis Albarède

Antifungal Activity of Resveratrol against Botrytis cinerea Is Improved Using 2-Furyl Derivatives

Francesco Caruso, Leonora Mendoza, [ ... ], Roberto Antonioletti

HF-EPR, Raman, UV/VIS Light Spectroscopic, and DFT Studies of the Ribonucleotide Reductase R2 Tyrosyl Radical from Epstein-Barr Virus

Ane B. Tomter, Giorgio Zoppellaro, [ ... ], K. Kristoffer Andersson

On the Chiroptical Behavior of Conjugated Multichromophoric Compounds of a New Pseudoaromatic Class: Bicolchicides and Biisocolchicides

Tiziana Funaioli, Marino Cavazza, Maurizio Zandomeneghi, Francesco Pietra

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